渭南师范学院学报2017，Vol.32Issue(8)：47-51,5.
全氟温室气体C2F6与H自由基脱氟反应机理研究
Theoretical Study on the Reaction Mechanism of C2F6 with H Radical
摘要
Abstract
The density function method B3PW91/6-311++g (d,p) was employed to study the reaction mechanism of C2F6 and H radical.Optimized geometries of reactants,transition states and products were verified by the analysis of vibration frequency and intrinsic reaction coordinate (IRC).The results indicate that three possible reaction paths are obtained.The path C2F6+H→TS2→C2F5+HF is the main reaction and product C2F5+HF is the main products by the lowest energy barrier of 130.6 kJ/mol.关键词
C2F6/H自由基/反应机理Key words
C2F6/H radical/reaction mechanism分类
化学化工引用本文复制引用
刘艳,于虹..全氟温室气体C2F6与H自由基脱氟反应机理研究[J].渭南师范学院学报,2017,32(8):47-51,5.基金项目
国家自然科学基金项目:全氟类强温室气体生成及降解机理的理论研究(21503150)；渭南师范学院人才基金项目:渭南大气及气候变化的机理研究(15ZRRC07)；渭南师范学院特色学科建设项目:秦东化工、材料技术调查(14TSXK04) （21503150）
